Robert Abel, Ph.D.
Affiliations: | 2009 | Columbia University, New York, NY |
Area:
Computational ChemistryGoogle:
"Robert Abel"Mean distance: 8.91 | S | N | B | C | P |
Parents
Sign in to add mentorRichard A. Friesner | grad student | 2009 | Columbia | |
(Computational methods to characterize the structure, dynamics, and thermodynamics of proteins and their interactions with small molecules.) |
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Publications
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Hong RS, Rojas AV, Bhardwaj RM, et al. (2023) Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions. Journal of Medicinal Chemistry. 66: 15883-15893 |
Ross GA, Lu C, Scarabelli G, et al. (2023) The maximal and current accuracy of rigorous protein-ligand binding free energy calculations. Communications Chemistry. 6: 222 |
de Oliveira C, Leswing K, Feng S, et al. (2023) FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. Journal of Chemical Information and Modeling |
Fajer M, Borrelli K, Abel R, et al. (2023) Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design. Journal of Chemical Theory and Computation |
Chen W, Cui D, Jerome SV, et al. (2023) Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of Chemical Information and Modeling |
Xu T, Zhu K, Beautrait A, et al. (2022) Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models. Journal of Chemical Theory and Computation |
Dajnowicz S, Agarwal G, Stevenson JM, et al. (2022) High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations. The Journal of Physical Chemistry. B |
Bos PH, Houang EM, Ranalli F, et al. (2022) AutoDesigner, a Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors. Journal of Chemical Information and Modeling. 62: 1905-1915 |
Tresadern G, Tatikola K, Cabrera J, et al. (2022) The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. Journal of Chemical Information and Modeling |
Yang Y, Yao K, Repasky MP, et al. (2021) Efficient Exploration of Chemical Space with Docking and Deep Learning. Journal of Chemical Theory and Computation |